(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid

C12H19NO2 — CID 165404947

IUPAC(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid
SMILESC=C/C(=C\N=C)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO2/c1-6-9(8-13-5)10(7-11(14)15)12(2,3)4/h6,8,10H,1,5,7H2,2-4H3,(H,14,15)/b9-8+
InChIKeyXRLRQTPKBTXGFF-CMDGGOBGSA-N
MW209.29 g/mol
LogP2.89
Rot. Bonds5

About (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid

(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid (PubChem CID 165404947) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid.

Molecular Properties

Compound Name(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid
PubChem CID165404947
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid
SMILESC=C/C(=C\N=C)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO2/c1-6-9(8-13-5)10(7-11(14)15)12(2,3)4/h6,8,10H,1,5,7H2,2-4H3,(H,14,15)/b9-8+
InChIKeyXRLRQTPKBTXGFF-CMDGGOBGSA-N
XLogP2.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid
CID 165405457
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
2-methyl-N-[(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-yl]propanamide
CID 163258986
ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid
CID 165405192
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
CID 158829746
4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224
1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
tert-butyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132453
3-methylbutanoic acid;prop-2-enamide
CID 146306740
4-amino-3,5,5-trimethylhexanoic acid
CID 116938121
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958

Frequently Asked Questions

What is the IUPAC name of (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid?
The IUPAC name of (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid (CID 165404947) is (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid.
What is the SMILES notation for (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid?
The canonical SMILES for (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid is C=C/C(=C\N=C)C(CC(=O)O)C(C)(C)C.
What is the InChIKey of (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid?
The InChIKey is XRLRQTPKBTXGFF-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-9(8-13-5)10(7-11(14)15)12(2,3)4/h6,8,10H,1,5,7H2,2-4H3,(H,14,15)/b9-8+.
What are the key properties of (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid?
(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid is sourced from PubChem (CID 165404947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).